MMsINC Database Search


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MMsINC code: MMs00397108

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O1c2cc(ccc2OC1)\C=C\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H16N2O4/c24-18-12-16-6-2-1-5-15(16)11-17(18)21(25)23-22-9-3-4-14-7-8-19-20(10-14)27-13-26-19/h1-12,24H,13H2,(H,23,25)/b4-3+,22-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.652 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.515	SlogP: 3.7031	Reactive groups: 0

Topological Properties
Globularity: 0.00194017	Sterimol/B1: 2.28077	Sterimol/B2: 2.52441	Sterimol/B3: 2.80448
Sterimol/B4: 7.47125	Sterimol/L: 22.2544

Surface and Volume Properties
Accessible surface: 640.424	Positive charged surface: 360.654	Negative charged surface: 268.699	Volume: 334.125
Hydrophobic surface: 466.555	Hydrophilic surface: 173.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.